REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qxa_1_A DATA FIRST_RESID 31 DATA SEQUENCE EDKQERANYE KLQQKFQMLM SKHQAHVRPQ FESLEKINKD IVGWIKLSGT DATA SEQUENCE SLNYPVLQGK TNHDYLNLDF EREHRRKGSI FMDFRNELKN LNHNTILYGH DATA SEQUENCE HVGDNTMFDV LEDYLKQSFY EKHKIIEFDN KYGKYQLQVF SAYKTTTKDN DATA SEQUENCE YIRTDFENDQ DYQQFLDETK RKSVINSDVN VTVKDRIMTL STCEDAYSET DATA SEQUENCE TKRIVVVAKI IKVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.618 176.600 0.029 0.000 1.382 31 E CA 0.000 56.411 56.400 0.019 0.000 0.976 31 E CB 0.000 29.707 29.700 0.011 0.000 0.812 32 D N 1.332 121.753 120.400 0.035 0.000 2.322 32 D HA -0.195 4.451 4.640 0.009 0.000 0.210 32 D C 1.645 177.984 176.300 0.065 0.000 0.983 32 D CA 1.313 55.344 54.000 0.052 0.000 0.902 32 D CB 0.343 41.172 40.800 0.048 0.000 0.905 32 D HN 0.079 nan 8.370 nan 0.000 0.483 33 K N 0.276 120.707 120.400 0.052 0.000 1.965 33 K HA -0.206 4.119 4.320 0.009 0.000 0.214 33 K C 2.307 178.945 176.600 0.064 0.000 1.046 33 K CA 1.740 58.060 56.287 0.056 0.000 0.944 33 K CB -1.093 31.432 32.500 0.041 0.000 0.726 33 K HN 0.563 nan 8.250 nan 0.000 0.441 34 Q N 1.012 120.840 119.800 0.048 0.000 2.181 34 Q HA -0.181 4.164 4.340 0.009 0.000 0.205 34 Q C 2.078 178.110 176.000 0.052 0.000 0.980 34 Q CA 1.646 57.474 55.803 0.043 0.000 0.862 34 Q CB -0.334 28.416 28.738 0.021 0.000 0.905 34 Q HN 0.425 nan 8.270 nan 0.000 0.429 35 E N 1.379 121.614 120.200 0.058 0.000 2.049 35 E HA -0.246 4.109 4.350 0.009 0.000 0.198 35 E C 2.194 178.902 176.600 0.180 0.000 1.007 35 E CA 1.374 57.822 56.400 0.080 0.000 0.809 35 E CB 0.028 29.790 29.700 0.104 0.000 0.749 35 E HN 0.409 nan 8.360 nan 0.000 0.450 36 R N -0.146 120.474 120.500 0.200 0.000 2.096 36 R HA -0.099 4.247 4.340 0.009 0.000 0.235 36 R C 2.434 178.872 176.300 0.229 0.000 1.127 36 R CA 1.004 57.258 56.100 0.255 0.000 0.968 36 R CB -0.292 30.115 30.300 0.179 0.000 0.861 36 R HN 0.215 nan 8.270 nan 0.000 0.440 37 A N 1.479 124.391 122.820 0.153 0.000 1.902 37 A HA -0.214 4.112 4.320 0.009 0.000 0.217 37 A C 1.714 179.388 177.584 0.150 0.000 1.181 37 A CA 1.772 53.886 52.037 0.130 0.000 0.623 37 A CB -0.546 18.507 19.000 0.087 0.000 0.818 37 A HN 0.292 nan 8.150 nan 0.000 0.443 38 N N -1.194 117.584 118.700 0.130 0.000 2.069 38 N HA -0.167 4.578 4.740 0.009 0.000 0.191 38 N C 1.463 177.130 175.510 0.261 0.000 1.031 38 N CA 1.911 55.046 53.050 0.141 0.000 0.852 38 N CB -0.533 37.943 38.487 -0.017 0.000 1.018 38 N HN 0.676 nan 8.380 nan 0.000 0.423 39 Y N 0.547 121.052 120.300 0.341 0.000 2.352 39 Y HA -0.061 4.494 4.550 0.008 0.000 0.292 39 Y C 2.352 178.378 175.900 0.210 0.000 1.136 39 Y CA 0.685 58.981 58.100 0.326 0.000 1.227 39 Y CB 0.081 38.756 38.460 0.358 0.000 0.991 39 Y HN 0.190 nan 8.280 nan 0.000 0.545 40 E N 0.552 120.941 120.200 0.316 0.000 2.072 40 E HA -0.182 4.173 4.350 0.009 0.000 0.190 40 E C 1.830 178.528 176.600 0.163 0.000 0.982 40 E CA 0.983 57.506 56.400 0.204 0.000 0.803 40 E CB 0.119 29.915 29.700 0.159 0.000 0.755 40 E HN 0.418 nan 8.360 nan 0.000 0.453 41 K N 0.207 120.703 120.400 0.160 0.000 2.025 41 K HA -0.149 4.176 4.320 0.009 0.000 0.207 41 K C 2.200 178.869 176.600 0.115 0.000 1.049 41 K CA 0.916 57.275 56.287 0.119 0.000 0.933 41 K CB -0.175 32.397 32.500 0.120 0.000 0.714 41 K HN 0.088 nan 8.250 nan 0.000 0.438 42 L N 1.898 123.212 121.223 0.152 0.000 2.131 42 L HA -0.199 4.147 4.340 0.009 0.000 0.210 42 L C 2.156 179.134 176.870 0.180 0.000 1.092 42 L CA 1.656 56.566 54.840 0.117 0.000 0.759 42 L CB -0.216 41.834 42.059 -0.015 0.000 0.903 42 L HN 0.173 nan 8.230 nan 0.000 0.435 43 Q N -1.326 118.622 119.800 0.247 0.000 2.079 43 Q HA -0.224 4.122 4.340 0.009 0.000 0.200 43 Q C 2.212 178.258 176.000 0.077 0.000 0.974 43 Q CA 1.700 57.643 55.803 0.234 0.000 0.840 43 Q CB -0.169 28.709 28.738 0.232 0.000 0.898 43 Q HN 0.614 nan 8.270 nan 0.000 0.430 44 Q N 0.495 120.330 119.800 0.059 0.000 2.170 44 Q HA -0.160 4.185 4.340 0.009 0.000 0.203 44 Q C 1.951 177.921 176.000 -0.050 0.000 0.976 44 Q CA 1.000 56.805 55.803 0.003 0.000 0.858 44 Q CB -0.030 28.719 28.738 0.018 0.000 0.907 44 Q HN 0.197 nan 8.270 nan 0.000 0.433 45 K N 0.254 120.631 120.400 -0.038 0.000 2.062 45 K HA -0.151 4.175 4.320 0.009 0.000 0.205 45 K C 1.890 178.386 176.600 -0.173 0.000 1.051 45 K CA 0.834 57.072 56.287 -0.081 0.000 0.941 45 K CB -0.120 32.357 32.500 -0.039 0.000 0.719 45 K HN 0.085 nan 8.250 nan 0.000 0.440 46 F N 2.402 122.114 119.950 -0.396 0.000 2.095 46 F HA -0.203 4.324 4.527 0.000 0.000 0.298 46 F C 2.102 177.613 175.800 -0.482 0.000 1.104 46 F CA 1.743 59.356 58.000 -0.646 0.000 1.232 46 F CB -0.309 37.865 39.000 -1.375 0.000 0.987 46 F HN 0.121 nan 8.300 nan 0.000 0.475 47 Q N -0.487 119.019 119.800 -0.490 0.000 2.170 47 Q HA -0.226 4.120 4.340 0.009 0.000 0.203 47 Q C 2.105 177.877 176.000 -0.380 0.000 0.976 47 Q CA 1.978 57.513 55.803 -0.447 0.000 0.858 47 Q CB -0.368 28.256 28.738 -0.189 0.000 0.907 47 Q HN 0.648 nan 8.270 nan 0.000 0.433 48 M N -0.646 118.772 119.600 -0.303 0.000 2.200 48 M HA -0.053 4.432 4.480 0.009 0.000 0.265 48 M C 1.502 177.606 176.300 -0.327 0.000 1.066 48 M CA 1.720 56.868 55.300 -0.253 0.000 1.127 48 M CB -0.342 32.149 32.600 -0.181 0.000 1.379 48 M HN 0.054 nan 8.290 nan 0.000 0.420 49 L N -0.442 120.545 121.223 -0.394 0.000 2.109 49 L HA -0.006 4.340 4.340 0.009 0.000 0.207 49 L C 2.781 179.397 176.870 -0.424 0.000 1.086 49 L CA 1.346 55.943 54.840 -0.405 0.000 0.760 49 L CB -0.699 41.169 42.059 -0.320 0.000 0.910 49 L HN 0.479 nan 8.230 nan 0.000 0.437 50 M N -1.273 117.970 119.600 -0.595 0.000 2.460 50 M HA -0.159 4.326 4.480 0.009 0.000 0.263 50 M C 2.074 178.194 176.300 -0.301 0.000 1.071 50 M CA 1.173 56.159 55.300 -0.524 0.000 1.096 50 M CB 0.119 32.249 32.600 -0.783 0.000 1.408 50 M HN 0.184 nan 8.290 nan 0.000 0.463 51 S N -0.401 115.125 115.700 -0.291 0.000 2.497 51 S HA 0.020 4.496 4.470 0.009 0.000 0.221 51 S C 1.732 176.209 174.600 -0.205 0.000 1.037 51 S CA 0.248 58.326 58.200 -0.204 0.000 0.920 51 S CB 0.082 63.172 63.200 -0.184 0.000 0.800 51 S HN 0.553 nan 8.310 nan 0.000 0.505 52 K N -0.214 120.003 120.400 -0.305 0.000 2.076 52 K HA -0.014 4.311 4.320 0.009 0.000 0.204 52 K C 1.368 177.733 176.600 -0.391 0.000 1.051 52 K CA 1.219 57.264 56.287 -0.402 0.000 0.949 52 K CB -0.166 31.967 32.500 -0.612 0.000 0.726 52 K HN 0.393 nan 8.250 nan 0.000 0.443 53 H N 0.004 119.002 119.070 -0.121 0.000 2.648 53 H HA 0.100 4.662 4.556 0.011 0.000 0.265 53 H C 1.040 176.364 175.328 -0.008 0.000 0.961 53 H CA 0.311 56.306 56.048 -0.090 0.000 1.185 53 H CB 0.350 30.068 29.762 -0.073 0.000 1.449 53 H HN 0.347 nan 8.280 nan 0.000 0.523 54 Q N 0.478 120.297 119.800 0.031 0.000 2.288 54 Q HA -0.406 3.939 4.340 0.009 0.000 0.441 54 Q C 1.857 177.913 176.000 0.093 0.000 0.659 54 Q CA 2.098 57.917 55.803 0.028 0.000 0.924 54 Q CB -0.978 27.778 28.738 0.030 0.000 2.898 54 Q HN 0.381 nan 8.270 nan 0.000 0.941 55 A N 0.401 123.287 122.820 0.110 0.000 1.985 55 A HA -0.222 4.103 4.320 0.009 0.000 0.223 55 A C 0.386 177.960 177.584 -0.016 0.000 1.189 55 A CA 2.248 54.302 52.037 0.027 0.000 0.658 55 A CB -1.020 17.962 19.000 -0.030 0.000 0.820 55 A HN 0.573 nan 8.150 nan 0.000 0.464 56 H N -1.107 117.972 119.070 0.016 0.000 2.800 56 H HA 0.350 4.912 4.556 0.009 0.000 0.291 56 H C 1.132 176.483 175.328 0.038 0.000 1.076 56 H CA 0.258 56.315 56.048 0.014 0.000 1.452 56 H CB 0.846 30.606 29.762 -0.002 0.000 1.461 56 H HN 0.099 nan 8.280 nan 0.000 0.488 57 V N 1.203 121.192 119.914 0.125 0.000 3.471 57 V HA 0.063 4.188 4.120 0.009 0.000 0.258 57 V C 2.332 178.546 176.094 0.201 0.000 1.192 57 V CA 0.330 62.744 62.300 0.190 0.000 1.116 57 V CB -0.142 31.762 31.823 0.136 0.000 0.792 57 V HN 0.406 nan 8.190 nan 0.000 0.459 58 R N 2.179 122.727 120.500 0.080 0.000 2.080 58 R HA -0.028 4.318 4.340 0.009 0.000 0.236 58 R C -0.136 176.177 176.300 0.022 0.000 1.137 58 R CA 2.437 58.551 56.100 0.024 0.000 0.943 58 R CB -1.802 28.495 30.300 -0.005 0.000 0.846 58 R HN 0.429 nan 8.270 nan 0.000 0.431 59 P HA -0.109 nan 4.420 nan 0.000 0.217 59 P C 0.808 178.032 177.300 -0.128 0.000 1.150 59 P CA 1.366 64.301 63.100 -0.275 0.000 0.832 59 P CB -0.032 31.181 31.700 -0.811 0.000 0.787 60 Q N -1.520 118.298 119.800 0.029 0.000 2.061 60 Q HA -0.162 4.183 4.340 0.009 0.000 0.204 60 Q C 1.737 177.694 176.000 -0.071 0.000 0.984 60 Q CA 1.491 57.321 55.803 0.045 0.000 0.846 60 Q CB -0.586 28.174 28.738 0.038 0.000 0.902 60 Q HN 0.284 nan 8.270 nan 0.000 0.421 61 F N 0.629 120.607 119.950 0.047 0.000 2.615 61 F HA 0.006 4.534 4.527 0.002 0.000 0.297 61 F C 1.784 177.599 175.800 0.025 0.000 1.124 61 F CA 0.598 58.630 58.000 0.053 0.000 1.451 61 F CB 0.129 39.143 39.000 0.023 0.000 1.103 61 F HN 0.057 nan 8.300 nan 0.000 0.569 62 E N -0.845 119.427 120.200 0.121 0.000 2.285 62 E HA -0.133 4.222 4.350 0.009 0.000 0.194 62 E C 2.249 178.877 176.600 0.047 0.000 0.997 62 E CA 0.964 57.403 56.400 0.066 0.000 0.845 62 E CB -0.089 29.622 29.700 0.019 0.000 0.782 62 E HN 0.237 nan 8.360 nan 0.000 0.491 63 S N 0.747 116.465 115.700 0.030 0.000 2.348 63 S HA -0.033 4.442 4.470 0.009 0.000 0.219 63 S C 1.999 176.613 174.600 0.025 0.000 1.033 63 S CA 0.404 58.618 58.200 0.023 0.000 0.974 63 S CB -0.098 63.112 63.200 0.017 0.000 0.868 63 S HN 0.166 nan 8.310 nan 0.000 0.459 64 L N 1.124 122.345 121.223 -0.003 0.000 2.079 64 L HA -0.099 4.246 4.340 0.009 0.000 0.210 64 L C 2.482 179.400 176.870 0.080 0.000 1.081 64 L CA 1.625 56.474 54.840 0.015 0.000 0.752 64 L CB -0.606 41.424 42.059 -0.049 0.000 0.896 64 L HN 0.437 nan 8.230 nan 0.000 0.433 65 E N -0.153 120.107 120.200 0.101 0.000 2.409 65 E HA -0.184 4.171 4.350 0.009 0.000 0.198 65 E C 1.961 178.619 176.600 0.096 0.000 1.024 65 E CA 0.546 57.014 56.400 0.114 0.000 0.861 65 E CB 0.101 29.872 29.700 0.118 0.000 0.788 65 E HN 0.436 nan 8.360 nan 0.000 0.521 66 K N 0.266 120.715 120.400 0.081 0.000 2.155 66 K HA -0.051 4.274 4.320 0.009 0.000 0.203 66 K C 1.912 178.566 176.600 0.090 0.000 1.052 66 K CA 0.814 57.145 56.287 0.073 0.000 0.948 66 K CB 0.087 32.622 32.500 0.058 0.000 0.728 66 K HN 0.158 nan 8.250 nan 0.000 0.448 67 I N 0.430 121.067 120.570 0.112 0.000 2.353 67 I HA -0.136 4.040 4.170 0.009 0.000 0.248 67 I C 0.583 176.802 176.117 0.170 0.000 1.119 67 I CA 0.472 61.865 61.300 0.154 0.000 1.417 67 I CB -0.003 38.124 38.000 0.210 0.000 1.078 67 I HN 0.139 nan 8.210 nan 0.000 0.421 68 N N 0.431 119.229 118.700 0.163 0.000 2.718 68 N HA 0.029 4.774 4.740 0.009 0.000 0.260 68 N C 0.270 175.864 175.510 0.140 0.000 1.089 68 N CA -0.404 52.744 53.050 0.163 0.000 1.021 68 N CB 1.212 39.830 38.487 0.219 0.000 1.618 68 N HN 0.101 nan 8.380 nan 0.000 0.554 69 K N 1.324 121.798 120.400 0.122 0.000 2.280 69 K HA -0.042 4.283 4.320 0.009 0.000 0.202 69 K C -0.060 176.608 176.600 0.113 0.000 1.047 69 K CA 1.211 57.565 56.287 0.111 0.000 0.942 69 K CB 0.149 32.706 32.500 0.096 0.000 0.739 69 K HN 0.309 nan 8.250 nan 0.000 0.457 70 D N 1.113 121.581 120.400 0.113 0.000 2.363 70 D HA 0.028 4.674 4.640 0.009 0.000 0.226 70 D C 0.329 176.643 176.300 0.024 0.000 1.020 70 D CA 0.496 54.535 54.000 0.066 0.000 0.892 70 D CB 0.017 40.849 40.800 0.055 0.000 0.900 70 D HN 0.330 nan 8.370 nan 0.000 0.531 71 I N 1.951 122.572 120.570 0.085 0.000 2.347 71 I HA -0.063 4.113 4.170 0.009 0.000 0.294 71 I C 1.561 177.797 176.117 0.199 0.000 1.090 71 I CA -0.246 61.127 61.300 0.122 0.000 1.314 71 I CB 1.189 39.282 38.000 0.155 0.000 1.423 71 I HN -0.193 nan 8.210 nan 0.000 0.503 72 V N 2.886 122.905 119.914 0.175 0.000 3.660 72 V HA 0.591 4.716 4.120 0.009 0.000 0.276 72 V C 0.702 176.876 176.094 0.133 0.000 1.317 72 V CA 0.497 62.896 62.300 0.164 0.000 1.097 72 V CB -0.180 31.730 31.823 0.144 0.000 0.863 72 V HN 0.756 nan 8.190 nan 0.000 0.438 73 G N -1.776 107.185 108.800 0.269 0.000 2.554 73 G HA2 0.445 4.410 3.960 0.009 0.000 0.306 73 G HA3 0.445 4.410 3.960 0.009 0.000 0.306 73 G C -2.617 172.541 174.900 0.429 0.000 1.320 73 G CA -0.415 44.805 45.100 0.201 0.000 0.800 73 G HN 0.232 nan 8.290 nan 0.000 0.481 74 W N 0.346 121.648 121.300 0.004 0.000 3.129 74 W HA 0.702 5.366 4.660 0.007 0.000 0.333 74 W C -2.067 174.421 176.519 -0.050 0.000 1.141 74 W CA -0.926 56.348 57.345 -0.118 0.000 1.224 74 W CB 1.815 30.954 29.460 -0.535 0.000 1.393 74 W HN 0.545 nan 8.180 nan 0.000 0.499 75 I N 6.353 126.842 120.570 -0.135 0.000 2.447 75 I HA 0.392 4.568 4.170 0.009 0.000 0.287 75 I C -1.132 175.080 176.117 0.158 0.000 1.023 75 I CA -0.391 61.030 61.300 0.202 0.000 1.083 75 I CB 1.475 39.649 38.000 0.290 0.000 1.245 75 I HN 0.388 nan 8.210 nan 0.000 0.434 76 K N 7.063 127.645 120.400 0.303 0.000 2.468 76 K HA 0.545 4.871 4.320 0.009 0.000 0.252 76 K C -2.119 174.620 176.600 0.233 0.000 0.932 76 K CA -0.796 55.655 56.287 0.273 0.000 0.794 76 K CB 2.122 34.848 32.500 0.376 0.000 1.241 76 K HN 0.535 nan 8.250 nan 0.000 0.428 77 L N 3.893 125.229 121.223 0.189 0.000 2.345 77 L HA 0.366 4.712 4.340 0.009 0.000 0.274 77 L C -0.685 176.270 176.870 0.142 0.000 0.999 77 L CA -0.075 54.871 54.840 0.177 0.000 0.849 77 L CB 1.437 43.608 42.059 0.186 0.000 1.220 77 L HN 0.714 nan 8.230 nan 0.000 0.422 78 S N 3.169 118.953 115.700 0.140 0.000 2.558 78 S HA 0.425 4.901 4.470 0.009 0.000 0.291 78 S C 1.195 175.866 174.600 0.117 0.000 1.306 78 S CA 0.170 58.439 58.200 0.115 0.000 1.056 78 S CB 0.493 63.750 63.200 0.095 0.000 0.836 78 S HN 2.054 nan 8.310 nan 0.000 0.504 79 G N 1.397 110.253 108.800 0.094 0.000 2.155 79 G HA2 -0.188 3.777 3.960 0.009 0.000 0.257 79 G HA3 -0.188 3.777 3.960 0.009 0.000 0.257 79 G C 0.266 175.219 174.900 0.089 0.000 0.983 79 G CA 0.815 45.974 45.100 0.098 0.000 0.676 79 G HN 1.984 nan 8.290 nan 0.000 0.528 80 T N -4.107 110.489 114.554 0.070 0.000 2.812 80 T HA 0.705 5.060 4.350 0.009 0.000 0.294 80 T C 1.413 176.142 174.700 0.048 0.000 1.159 80 T CA 0.762 62.897 62.100 0.058 0.000 1.008 80 T CB 1.152 70.047 68.868 0.044 0.000 1.289 80 T HN 0.984 nan 8.240 nan 0.000 0.514 81 S N 0.289 116.024 115.700 0.057 0.000 2.481 81 S HA 0.067 4.542 4.470 0.009 0.000 0.231 81 S C 1.054 175.649 174.600 -0.008 0.000 0.996 81 S CA -0.328 57.897 58.200 0.042 0.000 0.942 81 S CB -0.489 62.776 63.200 0.109 0.000 0.768 81 S HN 0.700 nan 8.310 nan 0.000 0.520 82 L N 3.432 124.708 121.223 0.087 0.000 2.515 82 L HA 0.376 4.721 4.340 0.009 0.000 0.281 82 L C -0.408 176.433 176.870 -0.048 0.000 1.131 82 L CA 0.714 55.638 54.840 0.141 0.000 0.905 82 L CB -0.425 41.777 42.059 0.239 0.000 1.246 82 L HN 0.384 nan 8.230 nan 0.000 0.463 83 N N 4.946 123.387 118.700 -0.432 0.000 3.211 83 N HA 0.220 4.965 4.740 0.009 0.000 0.183 83 N C -2.027 173.050 175.510 -0.723 0.000 1.447 83 N CA -0.286 52.592 53.050 -0.286 0.000 0.840 83 N CB 0.002 38.435 38.487 -0.091 0.000 1.611 83 N HN 0.410 nan 8.380 nan 0.000 0.610 84 Y N 0.238 120.184 120.300 -0.590 0.000 2.634 84 Y HA 0.725 5.279 4.550 0.007 0.000 0.340 84 Y C -2.196 172.614 175.900 -1.818 0.000 1.058 84 Y CA -1.894 55.582 58.100 -1.040 0.000 1.081 84 Y CB 1.800 39.895 38.460 -0.608 0.000 1.295 84 Y HN 0.101 nan 8.280 nan 0.000 0.487 85 P HA 0.260 nan 4.420 nan 0.000 0.284 85 P C -1.151 175.965 177.300 -0.308 0.000 1.258 85 P CA -0.328 62.267 63.100 -0.842 0.000 0.824 85 P CB 2.079 33.510 31.700 -0.448 0.000 1.038 86 V N 3.533 123.388 119.914 -0.099 0.000 2.398 86 V HA 0.280 4.406 4.120 0.009 0.000 0.286 86 V C 0.606 176.714 176.094 0.023 0.000 1.026 86 V CA -0.679 61.627 62.300 0.009 0.000 0.868 86 V CB 1.287 33.206 31.823 0.160 0.000 0.982 86 V HN 0.415 nan 8.190 nan 0.000 0.443 87 L N 3.856 125.055 121.223 -0.039 0.000 2.358 87 L HA 0.675 5.021 4.340 0.009 0.000 0.268 87 L C -0.163 176.673 176.870 -0.056 0.000 1.032 87 L CA -0.282 54.432 54.840 -0.211 0.000 0.805 87 L CB 1.484 43.085 42.059 -0.763 0.000 1.253 87 L HN 0.779 nan 8.230 nan 0.000 0.452 88 Q N -0.176 119.560 119.800 -0.107 0.000 2.331 88 Q HA 0.516 4.862 4.340 0.009 0.000 0.249 88 Q C -0.974 175.089 176.000 0.105 0.000 0.913 88 Q CA -0.316 55.535 55.803 0.081 0.000 0.874 88 Q CB 2.108 30.924 28.738 0.129 0.000 1.384 88 Q HN 0.879 nan 8.270 nan 0.000 0.427 89 G N 1.749 110.666 108.800 0.194 0.000 2.828 89 G HA2 0.274 4.239 3.960 0.009 0.000 0.244 89 G HA3 0.274 4.239 3.960 0.009 0.000 0.244 89 G C 0.081 175.049 174.900 0.113 0.000 1.365 89 G CA -0.444 44.778 45.100 0.204 0.000 1.041 89 G HN 0.629 nan 8.290 nan 0.000 0.560 90 K N -0.975 119.430 120.400 0.009 0.000 2.217 90 K HA 0.068 4.393 4.320 0.009 0.000 0.202 90 K C 1.265 177.735 176.600 -0.217 0.000 1.051 90 K CA 1.367 57.626 56.287 -0.047 0.000 0.952 90 K CB -0.045 32.398 32.500 -0.094 0.000 0.736 90 K HN 0.559 nan 8.250 nan 0.000 0.453 91 T N -2.336 112.041 114.554 -0.294 0.000 2.858 91 T HA 0.266 4.621 4.350 0.009 0.000 0.285 91 T C 0.165 174.766 174.700 -0.165 0.000 1.052 91 T CA -0.989 60.821 62.100 -0.483 0.000 1.009 91 T CB 1.265 69.803 68.868 -0.550 0.000 1.241 91 T HN -0.201 nan 8.240 nan 0.000 0.542 92 N N 0.673 119.380 118.700 0.012 0.000 2.313 92 N HA 0.086 4.831 4.740 0.009 0.000 0.207 92 N C 0.695 176.143 175.510 -0.103 0.000 1.141 92 N CA 0.044 53.157 53.050 0.104 0.000 0.830 92 N CB -0.312 38.359 38.487 0.306 0.000 1.008 92 N HN 0.789 nan 8.380 nan 0.000 0.481 93 H N -3.406 115.519 119.070 -0.241 0.000 3.398 93 H HA 0.258 4.821 4.556 0.011 0.000 0.260 93 H C 0.335 175.494 175.328 -0.282 0.000 1.189 93 H CA -0.262 55.643 56.048 -0.239 0.000 1.145 93 H CB 0.197 29.873 29.762 -0.143 0.000 1.599 93 H HN -0.107 nan 8.280 nan 0.000 0.615 94 D N 1.074 121.099 120.400 -0.625 0.000 2.097 94 D HA -0.148 4.497 4.640 0.009 0.000 0.195 94 D C 0.273 176.234 176.300 -0.565 0.000 0.989 94 D CA 1.370 55.044 54.000 -0.544 0.000 0.827 94 D CB 0.033 40.613 40.800 -0.366 0.000 0.966 94 D HN 0.345 nan 8.370 nan 0.000 0.456 95 Y N 0.051 120.032 120.300 -0.531 0.000 2.720 95 Y HA 0.319 4.874 4.550 0.009 0.000 0.277 95 Y C 1.175 176.906 175.900 -0.283 0.000 1.144 95 Y CA -0.335 57.549 58.100 -0.360 0.000 1.221 95 Y CB 0.239 38.559 38.460 -0.233 0.000 1.163 95 Y HN -0.002 nan 8.280 nan 0.000 0.537 96 L N -0.078 121.027 121.223 -0.196 0.000 2.056 96 L HA -0.178 4.167 4.340 0.009 0.000 0.207 96 L C 0.192 177.192 176.870 0.216 0.000 1.078 96 L CA 1.757 56.650 54.840 0.087 0.000 0.749 96 L CB 0.098 42.200 42.059 0.071 0.000 0.901 96 L HN 0.341 nan 8.230 nan 0.000 0.433 97 N N -0.835 117.895 118.700 0.050 0.000 2.553 97 N HA 0.356 5.101 4.740 0.009 0.000 0.298 97 N C -1.355 174.098 175.510 -0.094 0.000 1.596 97 N CA -0.058 53.007 53.050 0.025 0.000 0.910 97 N CB 0.844 39.359 38.487 0.047 0.000 1.336 97 N HN 0.049 nan 8.380 nan 0.000 0.497 98 L N 0.549 121.719 121.223 -0.088 0.000 2.436 98 L HA 0.424 4.769 4.340 0.009 0.000 0.268 98 L C -0.417 176.488 176.870 0.059 0.000 0.974 98 L CA -1.119 53.625 54.840 -0.160 0.000 0.826 98 L CB 1.846 43.656 42.059 -0.415 0.000 1.291 98 L HN 0.216 nan 8.230 nan 0.000 0.406 99 D N 1.663 122.063 120.400 -0.001 0.000 2.398 99 D HA -0.008 4.637 4.640 0.009 0.000 0.264 99 D C 1.008 177.356 176.300 0.081 0.000 1.263 99 D CA -0.285 53.731 54.000 0.027 0.000 1.037 99 D CB 0.532 41.200 40.800 -0.219 0.000 1.101 99 D HN 0.454 nan 8.370 nan 0.000 0.551 100 F N -1.138 118.872 119.950 0.100 0.000 2.604 100 F HA 0.100 4.632 4.527 0.008 0.000 0.298 100 F C 1.444 177.308 175.800 0.107 0.000 1.131 100 F CA 0.596 58.665 58.000 0.116 0.000 1.457 100 F CB -0.659 38.389 39.000 0.079 0.000 1.095 100 F HN 0.415 nan 8.300 nan 0.000 0.574 101 E N 0.666 120.647 120.200 -0.364 0.000 2.501 101 E HA 0.187 4.542 4.350 0.009 0.000 0.200 101 E C 0.085 176.633 176.600 -0.088 0.000 1.016 101 E CA -0.520 55.779 56.400 -0.168 0.000 0.921 101 E CB -0.203 29.300 29.700 -0.329 0.000 1.034 101 E HN 0.450 nan 8.360 nan 0.000 0.468 102 R N 0.969 121.439 120.500 -0.049 0.000 3.322 102 R HA -0.131 4.215 4.340 0.009 0.000 0.266 102 R C -1.030 175.176 176.300 -0.156 0.000 1.072 102 R CA 0.792 56.832 56.100 -0.100 0.000 0.715 102 R CB -1.806 28.453 30.300 -0.069 0.000 1.199 102 R HN 0.443 nan 8.270 nan 0.000 0.421 103 E N 0.015 120.115 120.200 -0.167 0.000 2.212 103 E HA 0.238 4.593 4.350 0.009 0.000 0.268 103 E C -0.715 175.810 176.600 -0.124 0.000 0.902 103 E CA -1.090 55.245 56.400 -0.108 0.000 0.779 103 E CB 1.089 30.732 29.700 -0.095 0.000 1.172 103 E HN 0.153 nan 8.360 nan 0.000 0.409 104 H N 2.133 121.157 119.070 -0.077 0.000 3.034 104 H HA 0.119 4.681 4.556 0.010 0.000 0.324 104 H C -0.209 175.089 175.328 -0.049 0.000 1.015 104 H CA 0.546 56.558 56.048 -0.061 0.000 1.429 104 H CB 0.373 30.104 29.762 -0.052 0.000 1.429 104 H HN 0.075 nan 8.280 nan 0.000 0.585 105 R N 1.977 122.499 120.500 0.037 0.000 2.604 105 R HA 0.180 4.526 4.340 0.009 0.000 0.270 105 R C 0.903 177.198 176.300 -0.008 0.000 1.052 105 R CA -0.850 55.260 56.100 0.018 0.000 0.902 105 R CB 1.642 31.952 30.300 0.017 0.000 1.233 105 R HN 0.644 nan 8.270 nan 0.000 0.455 106 R N 1.283 121.758 120.500 -0.042 0.000 2.092 106 R HA -0.010 4.335 4.340 0.009 0.000 0.231 106 R C 0.543 176.654 176.300 -0.315 0.000 1.119 106 R CA 1.525 57.550 56.100 -0.125 0.000 0.970 106 R CB 0.269 30.506 30.300 -0.105 0.000 0.864 106 R HN 0.360 nan 8.270 nan 0.000 0.440 107 K N -0.082 120.197 120.400 -0.201 0.000 2.444 107 K HA 0.094 4.419 4.320 0.009 0.000 0.193 107 K C 1.005 177.639 176.600 0.057 0.000 1.024 107 K CA 0.352 56.521 56.287 -0.197 0.000 1.077 107 K CB 0.356 32.828 32.500 -0.046 0.000 0.833 107 K HN 0.420 nan 8.250 nan 0.000 0.517 108 G N 1.290 110.133 108.800 0.072 0.000 2.698 108 G HA2 -0.410 3.555 3.960 0.009 0.000 0.346 108 G HA3 -0.410 3.555 3.960 0.009 0.000 0.346 108 G C 0.065 175.100 174.900 0.226 0.000 1.287 108 G CA 0.856 46.068 45.100 0.186 0.000 0.990 108 G HN 0.522 nan 8.290 nan 0.000 0.545 109 S N -1.924 113.938 115.700 0.269 0.000 2.643 109 S HA 0.638 5.113 4.470 0.009 0.000 0.270 109 S C -0.781 173.862 174.600 0.073 0.000 1.166 109 S CA -0.478 57.817 58.200 0.159 0.000 0.815 109 S CB 1.555 64.914 63.200 0.266 0.000 1.139 109 S HN 1.030 nan 8.310 nan 0.000 0.472 110 I N 2.327 122.790 120.570 -0.177 0.000 2.496 110 I HA 0.495 4.670 4.170 0.009 0.000 0.285 110 I C -0.340 175.755 176.117 -0.037 0.000 1.080 110 I CA 0.122 61.214 61.300 -0.347 0.000 1.404 110 I CB -0.011 37.683 38.000 -0.510 0.000 1.403 110 I HN 0.632 nan 8.210 nan 0.000 0.539 111 F N 4.978 124.890 119.950 -0.064 0.000 2.601 111 F HA 0.678 5.209 4.527 0.007 0.000 0.309 111 F C -0.635 175.234 175.800 0.114 0.000 1.089 111 F CA -1.357 56.658 58.000 0.024 0.000 0.940 111 F CB 1.262 40.307 39.000 0.075 0.000 1.273 111 F HN 0.309 nan 8.300 nan 0.000 0.450 112 M N 2.607 122.369 119.600 0.270 0.000 2.255 112 M HA 0.210 4.695 4.480 0.009 0.000 0.336 112 M C -0.146 176.368 176.300 0.356 0.000 1.135 112 M CA -0.340 55.057 55.300 0.163 0.000 1.145 112 M CB 0.842 33.502 32.600 0.101 0.000 1.473 112 M HN 0.863 nan 8.290 nan 0.000 0.462 113 D N 3.110 123.652 120.400 0.237 0.000 2.458 113 D HA -0.063 4.583 4.640 0.009 0.000 0.243 113 D C 0.746 177.118 176.300 0.120 0.000 1.146 113 D CA 0.120 54.294 54.000 0.290 0.000 0.877 113 D CB 0.486 41.341 40.800 0.090 0.000 1.176 113 D HN 0.565 nan 8.370 nan 0.000 0.461 114 F N 3.694 123.760 119.950 0.193 0.000 2.373 114 F HA -0.083 4.448 4.527 0.007 0.000 0.300 114 F C 1.705 177.547 175.800 0.069 0.000 1.080 114 F CA 0.685 58.750 58.000 0.110 0.000 1.417 114 F CB -0.305 38.737 39.000 0.070 0.000 1.070 114 F HN 0.247 nan 8.300 nan 0.000 0.546 115 R N 0.303 120.377 120.500 -0.710 0.000 2.276 115 R HA 0.091 4.437 4.340 0.009 0.000 0.196 115 R C -0.019 176.152 176.300 -0.215 0.000 0.961 115 R CA 0.016 55.813 56.100 -0.505 0.000 1.024 115 R CB -0.368 29.538 30.300 -0.657 0.000 0.940 115 R HN 0.223 nan 8.270 nan 0.000 0.480 116 N N 1.936 120.549 118.700 -0.145 0.000 2.514 116 N HA 0.044 4.790 4.740 0.009 0.000 0.277 116 N C -0.346 175.135 175.510 -0.048 0.000 1.126 116 N CA 0.321 53.313 53.050 -0.097 0.000 0.978 116 N CB 1.025 39.459 38.487 -0.089 0.000 1.106 116 N HN 0.007 nan 8.380 nan 0.000 0.461 117 E N 1.592 121.754 120.200 -0.063 0.000 2.242 117 E HA 0.387 4.742 4.350 0.009 0.000 0.275 117 E C 0.182 176.754 176.600 -0.045 0.000 1.002 117 E CA -0.523 55.849 56.400 -0.047 0.000 0.841 117 E CB 1.744 31.400 29.700 -0.073 0.000 1.109 117 E HN 0.354 nan 8.360 nan 0.000 0.394 118 L N 1.241 122.454 121.223 -0.017 0.000 2.416 118 L HA 0.299 4.644 4.340 0.009 0.000 0.263 118 L C 1.564 178.298 176.870 -0.227 0.000 1.065 118 L CA -0.467 54.382 54.840 0.015 0.000 0.798 118 L CB 0.483 42.681 42.059 0.232 0.000 1.267 118 L HN 0.677 nan 8.230 nan 0.000 0.467 119 K N -0.099 120.080 120.400 -0.369 0.000 8.070 119 K HA -0.227 4.099 4.320 0.009 0.000 0.487 119 K C 0.193 176.622 176.600 -0.285 0.000 0.363 119 K CA 1.924 57.753 56.287 -0.763 0.000 1.957 119 K CB -0.648 31.060 32.500 -1.320 0.000 0.676 119 K HN 0.745 nan 8.250 nan 0.000 0.908 120 N N 1.852 120.413 118.700 -0.231 0.000 3.012 120 N HA 0.187 4.932 4.740 0.009 0.000 0.270 120 N C -0.953 174.477 175.510 -0.132 0.000 1.469 120 N CA -0.280 52.681 53.050 -0.148 0.000 0.928 120 N CB 0.671 39.074 38.487 -0.141 0.000 1.219 120 N HN 0.083 nan 8.380 nan 0.000 0.492 121 L N 1.448 122.600 121.223 -0.119 0.000 2.605 121 L HA -0.085 4.260 4.340 0.009 0.000 0.296 121 L C 1.142 177.919 176.870 -0.155 0.000 1.255 121 L CA 0.736 55.496 54.840 -0.133 0.000 0.879 121 L CB -0.085 41.887 42.059 -0.145 0.000 1.124 121 L HN 0.291 nan 8.230 nan 0.000 0.507 122 N N 1.760 120.368 118.700 -0.153 0.000 2.379 122 N HA 0.069 4.815 4.740 0.009 0.000 0.260 122 N C 1.273 176.687 175.510 -0.158 0.000 1.254 122 N CA -0.589 52.354 53.050 -0.179 0.000 0.958 122 N CB 0.268 38.670 38.487 -0.141 0.000 1.208 122 N HN 0.479 nan 8.380 nan 0.000 0.532 123 H N 0.056 119.046 119.070 -0.133 0.000 2.319 123 H HA -0.113 4.449 4.556 0.010 0.000 0.297 123 H C 0.266 175.591 175.328 -0.006 0.000 1.097 123 H CA 1.471 57.419 56.048 -0.165 0.000 1.285 123 H CB 0.068 29.652 29.762 -0.297 0.000 1.368 123 H HN 0.486 nan 8.280 nan 0.000 0.495 124 N N 0.438 119.229 118.700 0.151 0.000 2.448 124 N HA 0.089 4.834 4.740 0.009 0.000 0.279 124 N C -1.440 174.065 175.510 -0.007 0.000 1.025 124 N CA -0.180 52.949 53.050 0.133 0.000 0.898 124 N CB 1.292 39.914 38.487 0.226 0.000 1.303 124 N HN -0.137 nan 8.380 nan 0.000 0.495 125 T N 3.516 118.038 114.554 -0.054 0.000 2.837 125 T HA 0.554 4.909 4.350 0.009 0.000 0.285 125 T C -0.193 174.411 174.700 -0.160 0.000 0.984 125 T CA -0.186 61.832 62.100 -0.136 0.000 1.049 125 T CB 0.475 69.216 68.868 -0.211 0.000 0.947 125 T HN 0.319 nan 8.240 nan 0.000 0.472 126 I N 3.253 123.707 120.570 -0.194 0.000 2.465 126 I HA 0.469 4.645 4.170 0.009 0.000 0.291 126 I C -0.440 175.418 176.117 -0.431 0.000 1.014 126 I CA -0.514 60.602 61.300 -0.308 0.000 1.093 126 I CB 1.528 39.329 38.000 -0.331 0.000 1.267 126 I HN 0.401 nan 8.210 nan 0.000 0.431 127 L N 5.605 126.537 121.223 -0.485 0.000 2.333 127 L HA 0.624 4.969 4.340 0.009 0.000 0.269 127 L C -1.221 175.309 176.870 -0.567 0.000 1.010 127 L CA -0.916 53.686 54.840 -0.397 0.000 0.818 127 L CB 1.750 43.753 42.059 -0.093 0.000 1.306 127 L HN 0.450 nan 8.230 nan 0.000 0.430 128 Y N -0.364 119.700 120.300 -0.393 0.000 2.605 128 Y HA 0.836 5.390 4.550 0.008 0.000 0.343 128 Y C 0.471 175.937 175.900 -0.724 0.000 1.036 128 Y CA -0.847 56.973 58.100 -0.467 0.000 1.065 128 Y CB 2.563 40.467 38.460 -0.928 0.000 1.288 128 Y HN 0.602 nan 8.280 nan 0.000 0.481 129 G N -0.230 108.385 108.800 -0.308 0.000 2.579 129 G HA2 0.386 4.351 3.960 0.009 0.000 0.292 129 G HA3 0.386 4.351 3.960 0.009 0.000 0.292 129 G C -2.226 172.566 174.900 -0.179 0.000 1.484 129 G CA -0.949 43.802 45.100 -0.582 0.000 0.813 129 G HN 0.649 nan 8.290 nan 0.000 0.515 130 H N -0.496 118.549 119.070 -0.042 0.000 2.607 130 H HA 0.541 5.102 4.556 0.008 0.000 0.367 130 H C -0.313 175.113 175.328 0.163 0.000 1.181 130 H CA 0.647 56.740 56.048 0.075 0.000 1.402 130 H CB 1.277 31.064 29.762 0.041 0.000 1.474 130 H HN 0.615 nan 8.280 nan 0.000 0.596 131 H N 2.099 121.285 119.070 0.193 0.000 2.974 131 H HA 0.260 4.821 4.556 0.009 0.000 0.285 131 H C -0.449 174.942 175.328 0.104 0.000 1.227 131 H CA -0.657 55.465 56.048 0.124 0.000 1.569 131 H CB 0.087 29.904 29.762 0.091 0.000 1.648 131 H HN 0.373 nan 8.280 nan 0.000 0.521 132 V N 1.601 121.473 119.914 -0.070 0.000 3.605 132 V HA 0.477 4.602 4.120 0.009 0.000 0.284 132 V C 1.390 177.383 176.094 -0.168 0.000 1.386 132 V CA 0.718 62.940 62.300 -0.130 0.000 1.053 132 V CB 0.261 32.061 31.823 -0.039 0.000 0.857 132 V HN 0.936 nan 8.190 nan 0.000 0.436 133 G N 0.654 109.364 108.800 -0.150 0.000 2.157 133 G HA2 -0.282 3.684 3.960 0.009 0.000 0.239 133 G HA3 -0.282 3.684 3.960 0.009 0.000 0.239 133 G C 0.635 175.531 174.900 -0.006 0.000 0.982 133 G CA 0.462 45.516 45.100 -0.076 0.000 0.650 133 G HN 0.531 nan 8.290 nan 0.000 0.527 134 D N 0.920 121.327 120.400 0.012 0.000 2.347 134 D HA -0.018 4.627 4.640 0.009 0.000 0.213 134 D C 1.071 177.404 176.300 0.056 0.000 0.985 134 D CA 0.946 54.965 54.000 0.032 0.000 0.879 134 D CB -0.357 40.464 40.800 0.035 0.000 0.919 134 D HN 0.692 nan 8.370 nan 0.000 0.526 135 N N 0.028 118.771 118.700 0.071 0.000 2.862 135 N HA -0.162 4.584 4.740 0.009 0.000 0.246 135 N C -0.984 174.595 175.510 0.116 0.000 1.101 135 N CA 0.655 53.757 53.050 0.087 0.000 0.679 135 N CB -1.385 37.142 38.487 0.067 0.000 0.986 135 N HN 0.312 nan 8.380 nan 0.000 0.557 136 T N -3.700 110.930 114.554 0.127 0.000 2.812 136 T HA 0.653 5.008 4.350 0.009 0.000 0.294 136 T C 1.137 175.886 174.700 0.081 0.000 1.159 136 T CA -0.041 62.146 62.100 0.145 0.000 1.008 136 T CB 1.514 70.435 68.868 0.089 0.000 1.289 136 T HN 0.058 nan 8.240 nan 0.000 0.514 137 M N -0.674 118.838 119.600 -0.148 0.000 7.319 137 M HA -0.215 4.270 4.480 0.009 0.000 0.311 137 M C 0.585 176.936 176.300 0.085 0.000 0.480 137 M CA 1.742 56.801 55.300 -0.402 0.000 1.311 137 M CB -2.412 29.990 32.600 -0.329 0.000 0.421 137 M HN 0.761 nan 8.290 nan 0.000 0.731 138 F N 1.837 121.769 119.950 -0.029 0.000 2.713 138 F HA 0.170 4.703 4.527 0.010 0.000 0.294 138 F C 1.648 177.447 175.800 -0.001 0.000 1.152 138 F CA -0.483 57.508 58.000 -0.015 0.000 1.385 138 F CB -1.011 37.949 39.000 -0.066 0.000 0.981 138 F HN 0.331 nan 8.300 nan 0.000 0.514 139 D N 0.155 120.711 120.400 0.261 0.000 2.218 139 D HA -0.122 4.523 4.640 0.009 0.000 0.204 139 D C 2.458 178.777 176.300 0.031 0.000 0.976 139 D CA 1.305 55.453 54.000 0.246 0.000 0.853 139 D CB 0.150 41.091 40.800 0.235 0.000 0.939 139 D HN 0.304 nan 8.370 nan 0.000 0.481 140 V N -1.009 118.923 119.914 0.030 0.000 3.141 140 V HA -0.092 4.034 4.120 0.009 0.000 0.265 140 V C 2.276 178.283 176.094 -0.145 0.000 1.126 140 V CA 0.705 62.949 62.300 -0.093 0.000 1.141 140 V CB -0.878 30.954 31.823 0.015 0.000 0.743 140 V HN 0.113 nan 8.190 nan 0.000 0.492 141 L N 0.400 121.545 121.223 -0.131 0.000 2.191 141 L HA -0.140 4.205 4.340 0.009 0.000 0.212 141 L C 2.742 179.501 176.870 -0.184 0.000 1.103 141 L CA 2.217 56.972 54.840 -0.143 0.000 0.769 141 L CB -0.580 41.270 42.059 -0.347 0.000 0.908 141 L HN 0.488 nan 8.230 nan 0.000 0.438 142 E N 0.263 120.284 120.200 -0.299 0.000 2.204 142 E HA -0.214 4.142 4.350 0.009 0.000 0.194 142 E C 1.396 177.831 176.600 -0.275 0.000 0.989 142 E CA 0.963 57.201 56.400 -0.269 0.000 0.824 142 E CB 0.213 29.767 29.700 -0.244 0.000 0.756 142 E HN 0.416 nan 8.360 nan 0.000 0.477 143 D N -0.233 119.872 120.400 -0.492 0.000 2.219 143 D HA -0.143 4.503 4.640 0.009 0.000 0.205 143 D C 1.075 176.992 176.300 -0.638 0.000 0.970 143 D CA 0.791 54.267 54.000 -0.873 0.000 0.851 143 D CB -0.242 39.396 40.800 -1.936 0.000 0.943 143 D HN 0.374 nan 8.370 nan 0.000 0.488 144 Y N 0.618 120.752 120.300 -0.276 0.000 2.639 144 Y HA -0.009 4.546 4.550 0.008 0.000 0.297 144 Y C 2.123 178.042 175.900 0.031 0.000 1.151 144 Y CA 0.184 58.342 58.100 0.097 0.000 1.335 144 Y CB -0.042 38.450 38.460 0.054 0.000 0.994 144 Y HN -0.034 nan 8.280 nan 0.000 0.548 145 L N -0.361 120.899 121.223 0.062 0.000 2.313 145 L HA -0.072 4.274 4.340 0.009 0.000 0.214 145 L C 0.383 177.288 176.870 0.059 0.000 1.119 145 L CA 0.842 55.700 54.840 0.030 0.000 0.809 145 L CB -0.192 41.850 42.059 -0.028 0.000 0.933 145 L HN -0.017 nan 8.230 nan 0.000 0.449 146 K N 0.397 120.845 120.400 0.079 0.000 2.248 146 K HA 0.093 4.419 4.320 0.009 0.000 0.281 146 K C 0.546 177.270 176.600 0.207 0.000 1.054 146 K CA -0.264 56.089 56.287 0.111 0.000 0.903 146 K CB 1.664 34.216 32.500 0.087 0.000 1.077 146 K HN -0.183 nan 8.250 nan 0.000 0.474 147 Q N 1.976 121.878 119.800 0.171 0.000 2.112 147 Q HA -0.210 4.135 4.340 0.009 0.000 0.206 147 Q C 1.243 177.382 176.000 0.232 0.000 0.987 147 Q CA 2.141 58.073 55.803 0.215 0.000 0.858 147 Q CB -0.015 28.807 28.738 0.139 0.000 0.905 147 Q HN 0.697 nan 8.270 nan 0.000 0.420 148 S N -0.197 115.604 115.700 0.167 0.000 2.359 148 S HA -0.181 4.294 4.470 0.009 0.000 0.222 148 S C 1.463 176.141 174.600 0.130 0.000 1.038 148 S CA 1.350 59.624 58.200 0.122 0.000 1.051 148 S CB -0.768 62.496 63.200 0.107 0.000 0.944 148 S HN 0.573 nan 8.310 nan 0.000 0.433 149 F N 1.418 121.403 119.950 0.059 0.000 2.065 149 F HA -0.244 4.288 4.527 0.008 0.000 0.298 149 F C 2.216 178.072 175.800 0.093 0.000 1.112 149 F CA 1.885 59.930 58.000 0.075 0.000 1.212 149 F CB -0.757 38.233 39.000 -0.017 0.000 0.975 149 F HN 0.292 nan 8.300 nan 0.000 0.476 150 Y N 1.603 122.001 120.300 0.163 0.000 2.114 150 Y HA -0.271 4.284 4.550 0.009 0.000 0.282 150 Y C 2.349 178.266 175.900 0.028 0.000 1.165 150 Y CA 2.261 60.463 58.100 0.170 0.000 1.148 150 Y CB -0.814 37.812 38.460 0.276 0.000 0.972 150 Y HN 0.183 nan 8.280 nan 0.000 0.504 151 E N 0.609 120.645 120.200 -0.273 0.000 2.097 151 E HA -0.234 4.122 4.350 0.009 0.000 0.196 151 E C 1.851 178.195 176.600 -0.426 0.000 1.000 151 E CA 1.870 58.058 56.400 -0.353 0.000 0.804 151 E CB -0.282 29.355 29.700 -0.105 0.000 0.740 151 E HN 0.610 nan 8.360 nan 0.000 0.454 152 K N -0.078 120.033 120.400 -0.483 0.000 2.487 152 K HA 0.013 4.339 4.320 0.009 0.000 0.192 152 K C 0.404 176.367 176.600 -1.063 0.000 1.027 152 K CA 0.386 56.252 56.287 -0.702 0.000 1.054 152 K CB 0.285 32.328 32.500 -0.761 0.000 0.824 152 K HN 0.188 nan 8.250 nan 0.000 0.510 153 H N -0.182 118.581 119.070 -0.511 0.000 2.825 153 H HA 0.178 4.739 4.556 0.009 0.000 0.226 153 H C 0.016 175.244 175.328 -0.166 0.000 1.414 153 H CA -0.224 55.590 56.048 -0.390 0.000 1.198 153 H CB 0.465 29.802 29.762 -0.707 0.000 2.013 153 H HN 0.028 nan 8.280 nan 0.000 0.530 154 K N 0.300 120.575 120.400 -0.209 0.000 2.217 154 K HA 0.058 4.383 4.320 0.009 0.000 0.202 154 K C 0.596 177.245 176.600 0.081 0.000 1.051 154 K CA 0.808 56.996 56.287 -0.166 0.000 0.952 154 K CB 0.760 33.094 32.500 -0.277 0.000 0.736 154 K HN 0.128 nan 8.250 nan 0.000 0.453 155 I N 1.504 122.122 120.570 0.079 0.000 2.441 155 I HA 0.343 4.519 4.170 0.009 0.000 0.295 155 I C -0.172 176.042 176.117 0.162 0.000 0.994 155 I CA -1.042 60.330 61.300 0.120 0.000 1.144 155 I CB 1.511 39.564 38.000 0.089 0.000 1.314 155 I HN -0.042 nan 8.210 nan 0.000 0.445 156 I N 4.356 125.030 120.570 0.173 0.000 2.545 156 I HA 0.309 4.484 4.170 0.009 0.000 0.292 156 I C -0.071 176.181 176.117 0.226 0.000 1.040 156 I CA -0.710 60.709 61.300 0.198 0.000 1.068 156 I CB 2.376 40.482 38.000 0.176 0.000 1.251 156 I HN 0.502 nan 8.210 nan 0.000 0.424 157 E N 5.022 125.373 120.200 0.252 0.000 2.249 157 E HA 0.445 4.800 4.350 0.009 0.000 0.280 157 E C -1.409 175.426 176.600 0.393 0.000 1.016 157 E CA -0.410 56.166 56.400 0.293 0.000 0.830 157 E CB 2.039 31.897 29.700 0.264 0.000 1.081 157 E HN 0.304 nan 8.360 nan 0.000 0.395 158 F N 2.696 122.803 119.950 0.262 0.000 2.573 158 F HA 0.338 4.874 4.527 0.015 0.000 0.316 158 F C -1.508 174.500 175.800 0.346 0.000 1.148 158 F CA -0.652 57.511 58.000 0.272 0.000 0.940 158 F CB 1.469 40.584 39.000 0.192 0.000 1.214 158 F HN 0.320 nan 8.300 nan 0.000 0.448 159 D N 3.916 123.979 120.400 -0.561 0.000 2.645 159 D HA 0.397 5.043 4.640 0.009 0.000 0.228 159 D C -1.307 174.554 176.300 -0.733 0.000 1.148 159 D CA -0.348 53.477 54.000 -0.293 0.000 0.860 159 D CB 2.280 43.214 40.800 0.223 0.000 1.548 159 D HN 0.661 nan 8.370 nan 0.000 0.460 160 N N -1.594 116.641 118.700 -0.775 0.000 3.439 160 N HA 0.191 4.936 4.740 0.009 0.000 0.313 160 N C 0.164 175.042 175.510 -1.053 0.000 1.598 160 N CA -0.714 51.537 53.050 -1.332 0.000 0.830 160 N CB 1.278 39.456 38.487 -0.514 0.000 1.849 160 N HN 0.004 nan 8.380 nan 0.000 0.598 161 K N -1.237 118.652 120.400 -0.851 0.000 2.283 161 K HA -0.000 4.325 4.320 0.009 0.000 0.202 161 K C 0.232 176.470 176.600 -0.603 0.000 1.048 161 K CA 1.227 57.135 56.287 -0.632 0.000 0.948 161 K CB -0.295 31.767 32.500 -0.729 0.000 0.742 161 K HN 0.480 nan 8.250 nan 0.000 0.458 162 Y N -0.467 119.799 120.300 -0.057 0.000 2.457 162 Y HA 0.204 4.767 4.550 0.023 0.000 0.263 162 Y C 0.933 176.848 175.900 0.026 0.000 1.164 162 Y CA -0.213 57.899 58.100 0.020 0.000 1.274 162 Y CB 1.223 39.724 38.460 0.069 0.000 1.097 162 Y HN 0.030 nan 8.280 nan 0.000 0.523 163 G N 0.035 108.874 108.800 0.065 0.000 2.361 163 G HA2 0.109 4.074 3.960 0.009 0.000 0.305 163 G HA3 0.109 4.074 3.960 0.009 0.000 0.305 163 G C -1.725 173.093 174.900 -0.136 0.000 1.367 163 G CA -1.297 43.763 45.100 -0.067 0.000 0.951 163 G HN -0.093 nan 8.290 nan 0.000 0.615 164 K N 0.007 120.255 120.400 -0.253 0.000 2.159 164 K HA 0.617 4.942 4.320 0.009 0.000 0.266 164 K C -1.235 175.156 176.600 -0.349 0.000 0.975 164 K CA -0.407 55.791 56.287 -0.149 0.000 0.865 164 K CB 1.578 34.050 32.500 -0.047 0.000 1.087 164 K HN 0.457 nan 8.250 nan 0.000 0.446 165 Y N 0.407 120.795 120.300 0.146 0.000 2.598 165 Y HA 0.287 4.841 4.550 0.006 0.000 0.340 165 Y C -0.088 175.934 175.900 0.203 0.000 1.038 165 Y CA -0.841 57.379 58.100 0.201 0.000 1.100 165 Y CB 2.129 40.785 38.460 0.327 0.000 1.281 165 Y HN 0.413 nan 8.280 nan 0.000 0.488 166 Q N 2.140 122.146 119.800 0.344 0.000 2.321 166 Q HA 0.518 4.863 4.340 0.009 0.000 0.270 166 Q C -1.919 174.223 176.000 0.236 0.000 1.032 166 Q CA -0.629 55.321 55.803 0.246 0.000 0.784 166 Q CB 1.458 30.294 28.738 0.163 0.000 1.264 166 Q HN 0.708 nan 8.270 nan 0.000 0.448 167 L N 4.083 125.432 121.223 0.209 0.000 2.255 167 L HA 0.353 4.698 4.340 0.009 0.000 0.289 167 L C -0.182 176.778 176.870 0.150 0.000 1.046 167 L CA -0.402 54.534 54.840 0.160 0.000 0.816 167 L CB 1.314 43.444 42.059 0.118 0.000 1.197 167 L HN 0.500 nan 8.230 nan 0.000 0.427 168 Q N 3.741 123.641 119.800 0.166 0.000 2.456 168 Q HA 0.246 4.592 4.340 0.009 0.000 0.234 168 Q C -0.475 175.672 176.000 0.245 0.000 1.061 168 Q CA -0.562 55.355 55.803 0.190 0.000 0.896 168 Q CB 1.977 30.818 28.738 0.172 0.000 1.233 168 Q HN 0.406 nan 8.270 nan 0.000 0.506 169 V N 4.485 124.530 119.914 0.217 0.000 2.540 169 V HA -0.099 4.026 4.120 0.009 0.000 0.297 169 V C 0.603 176.841 176.094 0.240 0.000 1.024 169 V CA 0.956 63.342 62.300 0.143 0.000 1.105 169 V CB -0.580 31.316 31.823 0.121 0.000 0.938 169 V HN 0.753 nan 8.190 nan 0.000 0.482 170 F N 2.055 121.975 119.950 -0.049 0.000 2.856 170 F HA 0.644 5.176 4.527 0.008 0.000 0.338 170 F C 0.268 175.970 175.800 -0.163 0.000 1.100 170 F CA -0.164 57.778 58.000 -0.097 0.000 1.150 170 F CB 0.417 39.390 39.000 -0.045 0.000 1.101 170 F HN 0.401 nan 8.300 nan 0.000 0.548 171 S N 0.803 116.123 115.700 -0.633 0.000 2.542 171 S HA 0.804 5.280 4.470 0.009 0.000 0.276 171 S C -1.639 172.740 174.600 -0.368 0.000 1.148 171 S CA 0.087 58.008 58.200 -0.466 0.000 0.886 171 S CB 1.209 64.101 63.200 -0.514 0.000 1.109 171 S HN 0.893 nan 8.310 nan 0.000 0.458 172 A N 3.026 125.735 122.820 -0.185 0.000 2.459 172 A HA 0.917 5.243 4.320 0.009 0.000 0.296 172 A C -1.393 176.170 177.584 -0.034 0.000 1.039 172 A CA -0.607 51.309 52.037 -0.203 0.000 0.698 172 A CB 0.861 19.785 19.000 -0.128 0.000 1.261 172 A HN 1.821 nan 8.150 nan 0.000 0.405 173 Y N -0.779 119.393 120.300 -0.214 0.000 2.779 173 Y HA 0.695 5.251 4.550 0.010 0.000 0.340 173 Y C -1.049 174.744 175.900 -0.178 0.000 1.252 173 Y CA -1.243 56.752 58.100 -0.174 0.000 1.072 173 Y CB 0.695 39.050 38.460 -0.174 0.000 1.343 173 Y HN 0.539 nan 8.280 nan 0.000 0.450 174 K N 0.694 121.124 120.400 0.050 0.000 2.123 174 K HA 0.712 5.037 4.320 0.009 0.000 0.259 174 K C -1.077 175.586 176.600 0.104 0.000 0.960 174 K CA -0.896 55.376 56.287 -0.024 0.000 0.872 174 K CB 1.997 34.492 32.500 -0.008 0.000 1.079 174 K HN 0.801 nan 8.250 nan 0.000 0.440 175 T N -0.353 114.215 114.554 0.024 0.000 2.923 175 T HA 0.190 4.546 4.350 0.009 0.000 0.311 175 T C 0.571 175.316 174.700 0.074 0.000 1.183 175 T CA -0.576 61.578 62.100 0.091 0.000 1.020 175 T CB 1.363 70.308 68.868 0.128 0.000 1.165 175 T HN 0.727 nan 8.240 nan 0.000 0.482 176 T N -0.225 114.383 114.554 0.091 0.000 3.015 176 T HA 0.205 4.561 4.350 0.009 0.000 0.250 176 T C 1.277 176.043 174.700 0.110 0.000 1.057 176 T CA 0.745 62.895 62.100 0.083 0.000 1.066 176 T CB -0.374 68.531 68.868 0.061 0.000 0.959 176 T HN 0.794 nan 8.240 nan 0.000 0.488 177 T N 0.879 115.522 114.554 0.147 0.000 2.753 177 T HA 0.438 4.793 4.350 0.009 0.000 0.309 177 T C 0.284 175.131 174.700 0.246 0.000 1.043 177 T CA -0.503 61.696 62.100 0.165 0.000 0.964 177 T CB 0.683 69.653 68.868 0.169 0.000 1.206 177 T HN 0.515 nan 8.240 nan 0.000 0.528 178 K N -1.131 119.371 120.400 0.170 0.000 3.171 178 K HA 0.196 4.521 4.320 0.009 0.000 0.146 178 K C -0.460 176.061 176.600 -0.131 0.000 1.007 178 K CA -0.227 56.100 56.287 0.066 0.000 1.059 178 K CB -0.450 32.109 32.500 0.098 0.000 0.669 178 K HN 0.589 nan 8.250 nan 0.000 0.379 179 D N 0.967 121.321 120.400 -0.077 0.000 3.194 179 D HA -0.001 4.644 4.640 0.009 0.000 0.290 179 D C 1.466 177.739 176.300 -0.046 0.000 1.280 179 D CA 0.656 54.617 54.000 -0.064 0.000 1.058 179 D CB 0.315 41.118 40.800 0.005 0.000 1.241 179 D HN 0.113 nan 8.370 nan 0.000 0.421 180 N N -0.817 117.930 118.700 0.079 0.000 2.084 180 N HA -0.222 4.523 4.740 0.009 0.000 0.190 180 N C 1.852 177.611 175.510 0.415 0.000 1.030 180 N CA 1.830 55.023 53.050 0.237 0.000 0.849 180 N CB -0.431 38.225 38.487 0.281 0.000 1.012 180 N HN 0.407 nan 8.380 nan 0.000 0.423 181 Y N 0.659 121.166 120.300 0.346 0.000 2.639 181 Y HA 0.072 4.627 4.550 0.008 0.000 0.297 181 Y C 0.948 177.049 175.900 0.336 0.000 1.151 181 Y CA 0.292 58.644 58.100 0.419 0.000 1.335 181 Y CB -0.872 37.729 38.460 0.236 0.000 0.994 181 Y HN 0.231 nan 8.280 nan 0.000 0.548 182 I N -0.766 119.671 120.570 -0.221 0.000 3.626 182 I HA 0.415 4.591 4.170 0.009 0.000 0.345 182 I C -0.233 175.811 176.117 -0.122 0.000 1.502 182 I CA -0.418 60.770 61.300 -0.186 0.000 1.135 182 I CB -0.130 37.696 38.000 -0.289 0.000 1.456 182 I HN -0.056 nan 8.210 nan 0.000 0.460 183 R N 0.597 121.021 120.500 -0.127 0.000 2.312 183 R HA 0.379 4.724 4.340 0.009 0.000 0.311 183 R C 0.458 176.511 176.300 -0.412 0.000 1.004 183 R CA -0.351 55.534 56.100 -0.358 0.000 0.902 183 R CB 1.947 31.900 30.300 -0.578 0.000 1.073 183 R HN 0.238 nan 8.270 nan 0.000 0.457 184 T N 0.711 115.018 114.554 -0.412 0.000 2.901 184 T HA 0.015 4.370 4.350 0.009 0.000 0.252 184 T C 0.277 174.772 174.700 -0.341 0.000 1.035 184 T CA 0.989 62.904 62.100 -0.309 0.000 1.142 184 T CB 0.211 68.929 68.868 -0.250 0.000 0.869 184 T HN 0.516 nan 8.240 nan 0.000 0.442 185 D N -1.188 118.891 120.400 -0.537 0.000 2.636 185 D HA 0.552 5.197 4.640 0.009 0.000 0.275 185 D C -1.493 174.297 176.300 -0.850 0.000 1.130 185 D CA -0.469 53.308 54.000 -0.371 0.000 1.031 185 D CB 2.032 42.764 40.800 -0.113 0.000 1.451 185 D HN 0.055 nan 8.370 nan 0.000 0.505 186 F N 0.161 120.056 119.950 -0.092 0.000 2.613 186 F HA 0.220 4.752 4.527 0.009 0.000 0.314 186 F C 1.356 177.119 175.800 -0.063 0.000 1.075 186 F CA -0.724 57.199 58.000 -0.128 0.000 0.945 186 F CB 1.288 40.166 39.000 -0.203 0.000 1.310 186 F HN 0.094 nan 8.300 nan 0.000 0.467 187 E N 0.993 121.267 120.200 0.124 0.000 2.118 187 E HA -0.096 4.260 4.350 0.009 0.000 0.195 187 E C -0.243 176.404 176.600 0.079 0.000 0.992 187 E CA 1.489 57.933 56.400 0.074 0.000 0.804 187 E CB -0.189 29.547 29.700 0.059 0.000 0.741 187 E HN 0.664 nan 8.360 nan 0.000 0.458 188 N N -2.449 116.309 118.700 0.097 0.000 3.116 188 N HA 0.099 4.844 4.740 0.009 0.000 0.244 188 N C -0.534 175.006 175.510 0.050 0.000 1.485 188 N CA -0.460 52.630 53.050 0.067 0.000 0.884 188 N CB 0.314 38.831 38.487 0.050 0.000 1.415 188 N HN -0.375 nan 8.380 nan 0.000 0.524 189 D N -0.616 119.808 120.400 0.040 0.000 2.123 189 D HA -0.173 4.472 4.640 0.009 0.000 0.196 189 D C 1.493 177.802 176.300 0.015 0.000 0.992 189 D CA 1.640 55.662 54.000 0.037 0.000 0.833 189 D CB -0.104 40.721 40.800 0.041 0.000 0.954 189 D HN 0.644 nan 8.370 nan 0.000 0.455 190 Q N 1.046 120.854 119.800 0.013 0.000 2.045 190 Q HA -0.192 4.153 4.340 0.009 0.000 0.206 190 Q C 1.654 177.651 176.000 -0.004 0.000 0.991 190 Q CA 1.864 57.667 55.803 0.001 0.000 0.851 190 Q CB -0.572 28.173 28.738 0.012 0.000 0.911 190 Q HN 0.221 nan 8.270 nan 0.000 0.418 191 D N -1.409 119.009 120.400 0.030 0.000 2.087 191 D HA -0.200 4.445 4.640 0.009 0.000 0.192 191 D C 1.780 178.038 176.300 -0.069 0.000 0.993 191 D CA 1.409 55.447 54.000 0.063 0.000 0.828 191 D CB -0.380 40.527 40.800 0.178 0.000 0.968 191 D HN 0.400 nan 8.370 nan 0.000 0.448 192 Y N 1.484 121.519 120.300 -0.443 0.000 2.207 192 Y HA -0.246 4.309 4.550 0.009 0.000 0.287 192 Y C 2.425 178.070 175.900 -0.424 0.000 1.156 192 Y CA 2.107 59.660 58.100 -0.912 0.000 1.182 192 Y CB -0.746 37.192 38.460 -0.869 0.000 0.979 192 Y HN 0.024 nan 8.280 nan 0.000 0.521 193 Q N 0.349 120.004 119.800 -0.242 0.000 2.061 193 Q HA -0.241 4.104 4.340 0.009 0.000 0.204 193 Q C 2.230 178.113 176.000 -0.194 0.000 0.984 193 Q CA 2.454 58.117 55.803 -0.234 0.000 0.846 193 Q CB -0.415 28.253 28.738 -0.117 0.000 0.902 193 Q HN 0.641 nan 8.270 nan 0.000 0.421 194 Q N -1.056 118.680 119.800 -0.107 0.000 2.061 194 Q HA -0.177 4.169 4.340 0.009 0.000 0.204 194 Q C 1.944 177.913 176.000 -0.052 0.000 0.984 194 Q CA 1.485 57.255 55.803 -0.055 0.000 0.846 194 Q CB -0.340 28.404 28.738 0.009 0.000 0.902 194 Q HN 0.403 nan 8.270 nan 0.000 0.421 195 F N 1.391 121.217 119.950 -0.205 0.000 2.065 195 F HA -0.268 4.264 4.527 0.009 0.000 0.298 195 F C 1.940 177.632 175.800 -0.179 0.000 1.112 195 F CA 1.483 59.386 58.000 -0.161 0.000 1.212 195 F CB -0.295 38.548 39.000 -0.261 0.000 0.975 195 F HN -0.014 nan 8.300 nan 0.000 0.476 196 L N -0.355 120.742 121.223 -0.209 0.000 2.012 196 L HA -0.278 4.068 4.340 0.009 0.000 0.210 196 L C 2.296 179.068 176.870 -0.164 0.000 1.073 196 L CA 1.667 56.374 54.840 -0.222 0.000 0.748 196 L CB -1.029 40.793 42.059 -0.396 0.000 0.891 196 L HN 0.148 nan 8.230 nan 0.000 0.431 197 D N -0.126 120.171 120.400 -0.172 0.000 2.092 197 D HA -0.238 4.407 4.640 0.009 0.000 0.193 197 D C 2.034 178.244 176.300 -0.151 0.000 0.994 197 D CA 1.544 55.463 54.000 -0.136 0.000 0.828 197 D CB -0.135 40.596 40.800 -0.115 0.000 0.963 197 D HN 0.262 nan 8.370 nan 0.000 0.450 198 E N 0.547 120.634 120.200 -0.189 0.000 2.058 198 E HA -0.148 4.207 4.350 0.009 0.000 0.194 198 E C 2.034 178.449 176.600 -0.308 0.000 0.997 198 E CA 1.618 57.878 56.400 -0.234 0.000 0.801 198 E CB -0.528 29.023 29.700 -0.248 0.000 0.746 198 E HN 0.077 nan 8.360 nan 0.000 0.450 199 T N 0.571 114.913 114.554 -0.354 0.000 2.737 199 T HA -0.165 4.191 4.350 0.009 0.000 0.269 199 T C 1.657 176.239 174.700 -0.196 0.000 1.040 199 T CA 1.746 63.657 62.100 -0.313 0.000 1.142 199 T CB -0.170 68.574 68.868 -0.207 0.000 0.861 199 T HN 0.203 nan 8.240 nan 0.000 0.456 200 K N 0.417 120.769 120.400 -0.081 0.000 2.062 200 K HA 0.029 4.355 4.320 0.009 0.000 0.205 200 K C 2.545 179.078 176.600 -0.111 0.000 1.051 200 K CA 0.746 57.019 56.287 -0.025 0.000 0.941 200 K CB -0.132 32.375 32.500 0.012 0.000 0.719 200 K HN 0.137 nan 8.250 nan 0.000 0.440 201 R N 1.744 122.155 120.500 -0.149 0.000 2.120 201 R HA -0.114 4.231 4.340 0.009 0.000 0.234 201 R C 1.683 177.857 176.300 -0.210 0.000 1.123 201 R CA 1.446 57.453 56.100 -0.154 0.000 0.975 201 R CB 0.117 30.330 30.300 -0.144 0.000 0.866 201 R HN 0.083 nan 8.270 nan 0.000 0.446 202 K N 0.189 120.384 120.400 -0.342 0.000 2.217 202 K HA -0.005 4.321 4.320 0.009 0.000 0.202 202 K C 0.907 177.289 176.600 -0.363 0.000 1.051 202 K CA 0.288 56.271 56.287 -0.507 0.000 0.952 202 K CB -0.027 31.824 32.500 -1.082 0.000 0.736 202 K HN -0.006 nan 8.250 nan 0.000 0.453 203 S N 0.906 116.465 115.700 -0.234 0.000 2.561 203 S HA -0.031 4.445 4.470 0.009 0.000 0.294 203 S C 0.989 175.551 174.600 -0.062 0.000 1.294 203 S CA -0.292 57.858 58.200 -0.082 0.000 1.055 203 S CB 0.763 63.900 63.200 -0.104 0.000 0.819 203 S HN 0.186 nan 8.310 nan 0.000 0.503 204 V N 3.873 123.773 119.914 -0.023 0.000 3.621 204 V HA 0.414 4.539 4.120 0.009 0.000 0.285 204 V C 0.316 176.394 176.094 -0.027 0.000 1.346 204 V CA 0.185 62.474 62.300 -0.019 0.000 1.104 204 V CB -1.206 30.620 31.823 0.005 0.000 0.913 204 V HN 0.718 nan 8.190 nan 0.000 0.432 205 I N -1.985 118.545 120.570 -0.067 0.000 2.785 205 I HA 0.668 4.843 4.170 0.009 0.000 0.302 205 I C -1.059 174.972 176.117 -0.144 0.000 1.069 205 I CA -0.968 60.272 61.300 -0.100 0.000 1.045 205 I CB 2.136 40.028 38.000 -0.181 0.000 1.236 205 I HN -0.123 nan 8.210 nan 0.000 0.429 206 N N 2.856 121.492 118.700 -0.106 0.000 2.419 206 N HA 0.370 5.116 4.740 0.009 0.000 0.277 206 N C -1.097 174.365 175.510 -0.080 0.000 1.006 206 N CA -0.310 52.701 53.050 -0.064 0.000 0.923 206 N CB 1.978 40.469 38.487 0.006 0.000 1.140 206 N HN 0.716 nan 8.380 nan 0.000 0.488 207 S N 0.120 115.789 115.700 -0.052 0.000 2.526 207 S HA 0.182 4.657 4.470 0.009 0.000 0.293 207 S C 0.377 175.036 174.600 0.100 0.000 1.092 207 S CA -0.637 57.590 58.200 0.045 0.000 0.980 207 S CB 1.584 64.786 63.200 0.004 0.000 1.048 207 S HN 0.542 nan 8.310 nan 0.000 0.483 208 D N 2.409 122.898 120.400 0.148 0.000 2.348 208 D HA 0.097 4.743 4.640 0.009 0.000 0.211 208 D C 0.212 176.554 176.300 0.070 0.000 0.998 208 D CA 0.285 54.340 54.000 0.091 0.000 0.873 208 D CB 0.185 41.039 40.800 0.089 0.000 0.925 208 D HN 0.347 nan 8.370 nan 0.000 0.524 209 V N 2.648 122.622 119.914 0.101 0.000 2.599 209 V HA -0.001 4.124 4.120 0.009 0.000 0.300 209 V C 0.321 176.392 176.094 -0.039 0.000 1.034 209 V CA -0.067 62.265 62.300 0.053 0.000 1.115 209 V CB 0.458 32.349 31.823 0.112 0.000 0.934 209 V HN 0.363 nan 8.190 nan 0.000 0.485 210 N N 4.896 123.554 118.700 -0.071 0.000 2.501 210 N HA 0.354 5.099 4.740 0.009 0.000 0.245 210 N C -1.049 174.353 175.510 -0.180 0.000 0.974 210 N CA -0.447 52.535 53.050 -0.113 0.000 0.941 210 N CB 1.719 40.166 38.487 -0.065 0.000 1.122 210 N HN 0.297 nan 8.380 nan 0.000 0.507 211 V N 1.617 121.348 119.914 -0.305 0.000 2.532 211 V HA 0.607 4.732 4.120 0.009 0.000 0.295 211 V C 0.732 176.672 176.094 -0.256 0.000 1.041 211 V CA -0.520 61.561 62.300 -0.364 0.000 0.926 211 V CB 1.322 32.699 31.823 -0.744 0.000 0.992 211 V HN 0.898 nan 8.190 nan 0.000 0.457 212 T N -0.614 113.839 114.554 -0.168 0.000 2.887 212 T HA 0.433 4.789 4.350 0.009 0.000 0.292 212 T C 0.719 175.389 174.700 -0.050 0.000 1.087 212 T CA 0.010 62.041 62.100 -0.114 0.000 1.009 212 T CB 1.622 70.457 68.868 -0.055 0.000 1.203 212 T HN 0.813 nan 8.240 nan 0.000 0.518 213 V N -0.828 119.079 119.914 -0.013 0.000 3.383 213 V HA 0.158 4.284 4.120 0.009 0.000 0.272 213 V C 1.371 177.627 176.094 0.271 0.000 1.181 213 V CA 0.701 63.113 62.300 0.187 0.000 1.171 213 V CB -1.286 30.616 31.823 0.132 0.000 0.800 213 V HN 0.721 nan 8.190 nan 0.000 0.515 214 K N 0.294 120.788 120.400 0.156 0.000 2.352 214 K HA 0.232 4.558 4.320 0.009 0.000 0.194 214 K C 0.021 176.702 176.600 0.136 0.000 1.038 214 K CA 0.171 56.533 56.287 0.125 0.000 1.023 214 K CB 0.117 32.656 32.500 0.064 0.000 0.840 214 K HN 0.561 nan 8.250 nan 0.000 0.519 215 D N 1.207 121.701 120.400 0.156 0.000 2.312 215 D HA 0.178 4.824 4.640 0.009 0.000 0.248 215 D C 0.194 176.631 176.300 0.229 0.000 1.086 215 D CA -0.127 53.958 54.000 0.140 0.000 0.948 215 D CB 1.105 41.944 40.800 0.065 0.000 1.162 215 D HN -0.197 nan 8.370 nan 0.000 0.446 216 R N 0.433 121.033 120.500 0.167 0.000 2.604 216 R HA 0.642 4.988 4.340 0.009 0.000 0.287 216 R C -0.057 176.354 176.300 0.184 0.000 0.970 216 R CA -0.760 55.440 56.100 0.167 0.000 0.946 216 R CB 1.483 31.820 30.300 0.063 0.000 1.127 216 R HN 0.501 nan 8.270 nan 0.000 0.473 217 I N -1.193 119.515 120.570 0.231 0.000 2.846 217 I HA 0.607 4.783 4.170 0.009 0.000 0.307 217 I C -0.775 175.411 176.117 0.116 0.000 1.053 217 I CA -1.185 60.255 61.300 0.233 0.000 1.050 217 I CB 2.365 40.598 38.000 0.388 0.000 1.239 217 I HN 0.495 nan 8.210 nan 0.000 0.439 218 M N 2.884 122.519 119.600 0.058 0.000 2.395 218 M HA 0.507 4.993 4.480 0.009 0.000 0.307 218 M C -1.442 174.812 176.300 -0.077 0.000 1.091 218 M CA -0.101 55.155 55.300 -0.073 0.000 0.919 218 M CB 2.232 34.720 32.600 -0.187 0.000 1.662 218 M HN 0.777 nan 8.290 nan 0.000 0.440 219 T N 5.652 120.139 114.554 -0.111 0.000 2.786 219 T HA 0.508 4.864 4.350 0.009 0.000 0.283 219 T C -0.615 173.932 174.700 -0.256 0.000 0.992 219 T CA -0.538 61.477 62.100 -0.142 0.000 0.954 219 T CB 0.617 69.482 68.868 -0.006 0.000 0.934 219 T HN 0.550 nan 8.240 nan 0.000 0.440 220 L N 3.057 124.072 121.223 -0.348 0.000 2.255 220 L HA 0.569 4.915 4.340 0.009 0.000 0.289 220 L C 0.480 177.060 176.870 -0.482 0.000 1.046 220 L CA -0.552 54.010 54.840 -0.465 0.000 0.816 220 L CB 1.217 42.878 42.059 -0.664 0.000 1.197 220 L HN 0.535 nan 8.230 nan 0.000 0.427 221 S N 1.855 117.366 115.700 -0.314 0.000 2.503 221 S HA 0.418 4.894 4.470 0.009 0.000 0.301 221 S C -0.219 174.416 174.600 0.058 0.000 1.087 221 S CA -0.346 57.749 58.200 -0.174 0.000 1.042 221 S CB 1.885 65.120 63.200 0.058 0.000 1.043 221 S HN 0.588 nan 8.310 nan 0.000 0.489 222 T N 2.664 117.215 114.554 -0.005 0.000 2.913 222 T HA 0.427 4.783 4.350 0.009 0.000 0.297 222 T C -0.660 174.123 174.700 0.138 0.000 1.029 222 T CA -0.109 62.052 62.100 0.102 0.000 1.104 222 T CB 0.033 68.900 68.868 -0.003 0.000 0.964 222 T HN 0.701 nan 8.240 nan 0.000 0.532 223 C N 5.829 125.175 119.300 0.077 0.000 2.535 223 C HA 0.606 5.071 4.460 0.009 0.000 0.319 223 C C -0.231 174.722 174.990 -0.063 0.000 1.171 223 C CA -0.864 58.152 59.018 -0.004 0.000 1.394 223 C CB 0.929 28.621 27.740 -0.080 0.000 1.990 223 C HN 0.992 nan 8.230 nan 0.000 0.466 224 E N 3.798 124.019 120.200 0.035 0.000 2.314 224 E HA 0.300 4.656 4.350 0.009 0.000 0.262 224 E C -0.550 176.150 176.600 0.167 0.000 1.093 224 E CA -0.245 56.225 56.400 0.116 0.000 0.908 224 E CB 0.561 30.320 29.700 0.098 0.000 1.091 224 E HN 0.601 nan 8.360 nan 0.000 0.425 225 D N 0.379 120.935 120.400 0.259 0.000 2.378 225 D HA 0.131 4.777 4.640 0.009 0.000 0.238 225 D C -0.172 176.222 176.300 0.156 0.000 1.180 225 D CA 0.264 54.425 54.000 0.269 0.000 0.895 225 D CB 0.599 41.503 40.800 0.173 0.000 1.192 225 D HN 0.600 nan 8.370 nan 0.000 0.438 226 A N 2.073 124.984 122.820 0.151 0.000 2.561 226 A HA -0.024 4.302 4.320 0.009 0.000 0.251 226 A C -0.123 177.583 177.584 0.203 0.000 1.062 226 A CA 0.277 52.368 52.037 0.090 0.000 0.761 226 A CB -0.751 18.357 19.000 0.181 0.000 0.986 226 A HN 0.702 nan 8.150 nan 0.000 0.510 227 Y N 0.784 121.098 120.300 0.024 0.000 4.841 227 Y HA -0.282 4.273 4.550 0.009 0.000 0.242 227 Y C 2.068 177.984 175.900 0.027 0.000 1.002 227 Y CA 1.150 59.259 58.100 0.016 0.000 2.011 227 Y CB -2.079 36.383 38.460 0.003 0.000 1.554 227 Y HN 0.749 nan 8.280 nan 0.000 0.618 228 S N 0.315 116.088 115.700 0.122 0.000 2.368 228 S HA -0.224 4.251 4.470 0.009 0.000 0.225 228 S C 1.277 175.924 174.600 0.078 0.000 1.030 228 S CA 1.635 59.896 58.200 0.101 0.000 0.999 228 S CB -0.193 63.065 63.200 0.097 0.000 0.844 228 S HN 0.580 nan 8.310 nan 0.000 0.459 229 E N -0.387 119.847 120.200 0.056 0.000 2.450 229 E HA -0.207 4.149 4.350 0.009 0.000 0.244 229 E C 0.224 176.854 176.600 0.050 0.000 1.226 229 E CA 0.737 57.163 56.400 0.044 0.000 0.720 229 E CB -1.474 28.256 29.700 0.051 0.000 1.254 229 E HN 0.594 nan 8.360 nan 0.000 0.399 230 T N -0.388 114.199 114.554 0.055 0.000 2.962 230 T HA -0.102 4.253 4.350 0.009 0.000 0.270 230 T C 0.560 175.291 174.700 0.051 0.000 1.088 230 T CA 1.186 63.317 62.100 0.052 0.000 1.127 230 T CB -0.193 68.709 68.868 0.057 0.000 0.883 230 T HN 0.418 nan 8.240 nan 0.000 0.493 231 T N 2.295 116.882 114.554 0.055 0.000 2.413 231 T HA -0.125 4.230 4.350 0.009 0.000 0.516 231 T C -0.233 174.502 174.700 0.058 0.000 0.823 231 T CA 0.667 62.802 62.100 0.058 0.000 2.731 231 T CB -0.871 68.028 68.868 0.051 0.000 1.694 231 T HN 0.484 nan 8.240 nan 0.000 0.469 232 K N 2.143 122.580 120.400 0.062 0.000 2.335 232 K HA 0.289 4.615 4.320 0.009 0.000 0.365 232 K C -0.932 175.694 176.600 0.043 0.000 1.490 232 K CA -0.240 56.077 56.287 0.051 0.000 1.129 232 K CB 0.837 33.367 32.500 0.050 0.000 1.406 232 K HN 0.510 nan 8.250 nan 0.000 0.487 233 R N 3.513 124.020 120.500 0.011 0.000 2.778 233 R HA 0.636 4.981 4.340 0.009 0.000 0.277 233 R C -0.224 175.975 176.300 -0.168 0.000 0.977 233 R CA -1.061 55.011 56.100 -0.047 0.000 0.950 233 R CB 1.637 31.919 30.300 -0.030 0.000 1.165 233 R HN 0.421 nan 8.270 nan 0.000 0.474 234 I N 2.189 122.625 120.570 -0.223 0.000 2.321 234 I HA 0.300 4.476 4.170 0.009 0.000 0.291 234 I C -0.545 175.279 176.117 -0.489 0.000 0.998 234 I CA -0.850 60.247 61.300 -0.337 0.000 1.227 234 I CB 1.712 39.518 38.000 -0.323 0.000 1.368 234 I HN 0.152 nan 8.210 nan 0.000 0.466 235 V N 7.234 126.714 119.914 -0.724 0.000 2.495 235 V HA 0.468 4.594 4.120 0.009 0.000 0.298 235 V C -0.177 175.435 176.094 -0.804 0.000 1.031 235 V CA -0.683 61.091 62.300 -0.876 0.000 0.871 235 V CB 2.223 33.277 31.823 -1.282 0.000 0.988 235 V HN 0.393 nan 8.190 nan 0.000 0.432 236 V N 5.208 124.744 119.914 -0.630 0.000 2.540 236 V HA 0.584 4.710 4.120 0.009 0.000 0.302 236 V C -0.427 175.362 176.094 -0.508 0.000 1.035 236 V CA -0.560 61.397 62.300 -0.573 0.000 0.873 236 V CB 2.114 33.569 31.823 -0.612 0.000 0.992 236 V HN 0.627 nan 8.190 nan 0.000 0.428 237 V N 3.319 122.912 119.914 -0.536 0.000 2.555 237 V HA 0.959 5.084 4.120 0.009 0.000 0.302 237 V C 0.160 175.914 176.094 -0.565 0.000 1.038 237 V CA -0.428 61.561 62.300 -0.519 0.000 0.887 237 V CB 1.640 33.098 31.823 -0.608 0.000 0.991 237 V HN 1.050 nan 8.190 nan 0.000 0.434 238 A N 3.405 126.138 122.820 -0.146 0.000 2.515 238 A HA 0.779 5.104 4.320 0.009 0.000 0.296 238 A C -0.737 177.085 177.584 0.397 0.000 1.094 238 A CA -0.893 51.241 52.037 0.163 0.000 0.718 238 A CB 1.714 20.739 19.000 0.041 0.000 1.307 238 A HN 0.775 nan 8.150 nan 0.000 0.408 239 K N 1.786 122.423 120.400 0.396 0.000 2.276 239 K HA 0.496 4.821 4.320 0.009 0.000 0.285 239 K C -0.921 175.778 176.600 0.165 0.000 1.062 239 K CA -0.217 56.194 56.287 0.207 0.000 0.918 239 K CB 0.199 32.740 32.500 0.068 0.000 1.055 239 K HN 0.589 nan 8.250 nan 0.000 0.477 240 I N 5.868 126.525 120.570 0.145 0.000 2.416 240 I HA 0.155 4.330 4.170 0.009 0.000 0.288 240 I C -0.121 176.120 176.117 0.206 0.000 1.051 240 I CA -0.494 60.898 61.300 0.154 0.000 1.375 240 I CB 0.719 38.762 38.000 0.071 0.000 1.407 240 I HN 0.434 nan 8.210 nan 0.000 0.516 241 I N 6.696 127.424 120.570 0.265 0.000 2.447 241 I HA 0.220 4.395 4.170 0.009 0.000 0.287 241 I C 0.045 176.306 176.117 0.240 0.000 1.023 241 I CA -0.787 60.645 61.300 0.220 0.000 1.083 241 I CB 1.701 39.784 38.000 0.138 0.000 1.245 241 I HN 0.574 nan 8.210 nan 0.000 0.434 242 K N 5.968 126.459 120.400 0.152 0.000 2.338 242 K HA 0.289 4.615 4.320 0.009 0.000 0.290 242 K C 0.418 176.939 176.600 -0.131 0.000 1.069 242 K CA -0.146 56.025 56.287 -0.194 0.000 0.941 242 K CB 0.657 33.050 32.500 -0.179 0.000 1.023 242 K HN 0.534 nan 8.250 nan 0.000 0.477 243 V N 1.276 121.096 119.914 -0.156 0.000 3.039 243 V HA 0.231 4.356 4.120 0.009 0.000 0.369 243 V C -0.277 175.759 176.094 -0.097 0.000 1.344 243 V CA -0.133 62.122 62.300 -0.075 0.000 1.270 243 V CB -0.861 30.953 31.823 -0.016 0.000 1.284 243 V HN 0.632 nan 8.190 nan 0.000 0.518 244 S N 0.000 115.614 115.700 -0.144 0.000 2.498 244 S HA 0.000 4.475 4.470 0.009 0.000 0.327 244 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 244 S CB 0.000 63.114 63.200 -0.144 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517